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PUBCHEM-ZINC06020480

 MMsINC code: MMs03495564
Type: Neutral
Formula: C11H18O5
SMILES:   O1CCOC1(CCC(O)C)C\C=C/C(O)=O
InChI:   InChI=1/C11H18O5/c1-9(12)4-6-11(15-7-8-16-11)5-2-3-10(13)14/h2-3,9,12H,4-8H2,1H3,(H,13,14)/b3-2-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=52.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.26 g/mol  logS: -0.99241  SlogP: 0.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138967  Sterimol/B1: 2.82164  Sterimol/B2: 4.14386  Sterimol/B3: 4.98008
  Sterimol/B4: 6.15901  Sterimol/L: 12.0085 
 
 Surface and Volume Properties
  Accessible surface: 454.748  Positive charged surface: 336.603  Negative charged surface: 118.145  Volume: 220.25
  Hydrophobic surface: 278.397  Hydrophilic surface: 176.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03495565
PUBCHEM-ZINC06020480